methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate

C17H25NO6 — CID 102008940

IUPACmethyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate
SMILESCOC(=O)[C@@H](OCc1ccccc1)[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO6/c1-17(2,3)24-16(21)18-13(10-19)14(15(20)22-4)23-11-12-8-6-5-7-9-12/h5-9,13-14,19H,10-11H2,1-4H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyQJFIHEXVGMJQJA-KGLIPLIRSA-N
MW339.39 g/mol
LogP1.63
Rot. Bonds7

About methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate

methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate (PubChem CID 102008940) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate
PubChem CID102008940
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Namemethyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate
SMILESCOC(=O)[C@@H](OCc1ccccc1)[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO6/c1-17(2,3)24-16(21)18-13(10-19)14(15(20)22-4)23-11-12-8-6-5-7-9-12/h5-9,13-14,19H,10-11H2,1-4H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyQJFIHEXVGMJQJA-KGLIPLIRSA-N
XLogP1.63
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S)-1-hydroxy-3-phenylmethoxypent-4-en-2-yl]carbamate
CID 130647619
tert-butyl N-(4-amino-1-cyclobutyl-4-oxo-3-phenylmethoxybutan-2-yl)carbamate
CID 152816410
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
methyl 3-[5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123538542
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 139813710
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
tert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate
CID 102013205
tert-butyl N-[(2R,3S,4S)-4-acetamido-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]carbamate
CID 58972245
tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-hydroxybutan-2-yl]carbamate
CID 130848205

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate?
The IUPAC name of methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate (CID 102008940) is methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate.
What is the SMILES notation for methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate?
The canonical SMILES for methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate is COC(=O)[C@@H](OCc1ccccc1)[C@@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate?
The InChIKey is QJFIHEXVGMJQJA-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H25NO6/c1-17(2,3)24-16(21)18-13(10-19)14(15(20)22-4)23-11-12-8-6-5-7-9-12/h5-9,13-14,19H,10-11H2,1-4H3,(H,18,21)/t13-,14+/m1/s1.
What are the key properties of methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate?
methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate has a molecular weight of 339.39 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate is sourced from PubChem (CID 102008940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).